HAL’s MD package is a high-precision molecular dynamics package for large-scale simulations of the complex dynamics in inhomogeneous liquids. It has been specifically designed to support acceleration through CUDA-enabled graphics processors.
A description of the implementation, performance tests, numerical stability tests, and an application to the slow glassy dynamics of the Kob-Andersen mixture is found in the article by Peter H. Colberg and Felix Höfling, Highly accelerated simulations of glassy dynamics using GPUs: Caveats on limited floating-point precision, Comput. Phys. Commun. 182, 1120 (2011) [arXiv:0912.3824].
HAL’s MD package is designed to study
- the spatio-temporal dynamics of inhomogeneous and complex liquids
- both two- and three-dimensional systems
- particles interacting via many truncated and untruncated pair potentials (bonded and external potentials coming soon)
- microcanonical (NVE) and canonical (NVT) ensembles (Integrators)
- glass transition, liquid–vapour interfaces, demixing of binary fluids, confined fluids, porous media, …
HAL’s MD package features
- GPU-acceleration: 1 NVIDIA Kepler K20Xm GPU comparable to 100 CPU cores (Benchmarks)
- high performance and excellent numerical long-time stability (e.g., energy conservation)
- user scripts, which define complex simulation protocols
- online evaluation of observables including dynamic correlation functions
- structured, compressed, and portable H5MD output files
- extensibility by the generic and modular design
- free availability under GPL license
HAL’s MD package brings
The name HAL’s MD package was chosen in honour of the machine HAL at the Arnold Sommerfeld Center for Theoretical Physics of the Ludwigs-Maximilians-Universität München. HAL has been the project’s first GPGPU machine in 2007, equipped initially with two NVIDIA GeForce 8800 Ultra. HAL survived a critical air condition failure in the server room.